tert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate

C19H28N4O2 — CID 175580862

IUPACtert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate
SMILESCc1c[nH]c2ccnc(N3CC(C)N(C(=O)OC(C)(C)C)CC3C)c12
InChIInChI=1S/C19H28N4O2/c1-12-9-21-15-7-8-20-17(16(12)15)22-10-14(3)23(11-13(22)2)18(24)25-19(4,5)6/h7-9,13-14,21H,10-11H2,1-6H3
InChIKeyMZCBGHZECBFOGA-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.71
Rot. Bonds1

About tert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate

tert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate (PubChem CID 175580862) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate
PubChem CID175580862
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Nametert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate
SMILESCc1c[nH]c2ccnc(N3CC(C)N(C(=O)OC(C)(C)C)CC3C)c12
InChIInChI=1S/C19H28N4O2/c1-12-9-21-15-7-8-20-17(16(12)15)22-10-14(3)23(11-13(22)2)18(24)25-19(4,5)6/h7-9,13-14,21H,10-11H2,1-6H3
InChIKeyMZCBGHZECBFOGA-UHFFFAOYSA-N
XLogP3.71
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-formyl-1H-pyrrolo[3,2-c]pyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175580401
tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 175580617
tert-butyl (2S)-2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 175580619
tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175580560
tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175580598
tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175580523
tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580274
tert-butyl 4-[7-(4-chloro-2-pyridinyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580253
6-[(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67514233
tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580270
tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580333
tert-butyl 4-[5-cyclopropyl-7-(4-iodo-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate (CID 175580862) is tert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate is Cc1c[nH]c2ccnc(N3CC(C)N(C(=O)OC(C)(C)C)CC3C)c12.
What is the InChIKey of tert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate?
The InChIKey is MZCBGHZECBFOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-12-9-21-15-7-8-20-17(16(12)15)22-10-14(3)23(11-13(22)2)18(24)25-19(4,5)6/h7-9,13-14,21H,10-11H2,1-6H3.
What are the key properties of tert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate?
tert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 175580862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).